ArticleJournal of molecular modeling2019
First-principle calculations of electronic, vibrational, and thermodynamic properties of 1,3-diamino-2,4,6-trinitrobenzene.
Article in Journal of molecular modeling, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- First principles calculations of electronic, vibrational, and thermodynamic properties of 3,6-dinitro-1,2,4,5-tetrazine biguanide.Journal of molecular modeling · 2025Article
- First-principle calculations of the electronic, vibrational, and thermodynamic properties of nitrogen-rich salt of 3,6-dinitramino-1,2,4,5-tetrazine [(NHJournal of molecular modeling · 2024Article
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8 authors.
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Abstract
Energy-containing materials have aroused people's widespread concern because of its admirable performance in recent years. In this paper, the electronic structure, vibrational, and thermodynamic properties of 1,3-diamino-2,4,6-trinitrobenzene (DATB) are systematically investigated by adopting the first-principle calculations. We find that lattice parameters are in excellent agreement with the previous calculated and experimental values. The vibration spectra are described in detail and the peaks in the Raman and infrared spectra are assigned to different vibration modes. Phonon dispersion curves indicate that the DATB is dynamically stable. According to the vibrational properties, the thermodynamic functions such as enthalpy (H), constant volume heat capacity (C
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